Instructions to run PSPM.EXE 
            ----------------------------
 To run the program enter :   
 PSPM  file_name  (for file_name substitute the name of the 
                   input file) 
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 The first line in the input file is Title 
 
 The second line is the name of the file to hold the plot data. This
 file should exist, otherwise the program may stop with a
 "file not found" error.

 Instructions follow. Each instruction is made up of two characters 
 followed by a decimal value in the next 15 columns (except for LP,
 GO and CO - see below). A ** instruction is ignored and may be used to 
 separate data for different trials in the same input file. The program 
 begins execution on encountering the first GO or CO instruction. 
 
 All instructions have default values assigned by the program.

 Each instruction line will have one instruction in the FIRST 2 columns
 followed by a floating point number (or blanks) in the next 15 columns.

 LIST OF INSTRUCTIONS:

     Default       Description
     value

 SC    0.    (Nuclear Spin for the central atom)
 GX    2.    (gx)
 GY    2.    (gy)
 GZ    2.    (gz)
 AX    0.    (10^4 Ax, cm-1)
 AY    0.    (10^4 Ay, cm-1)
 AZ    0.    (10^4 Az, cm-1)
 QP    0.    (10^4 Q', cm-1)
 QD    0.    (10^4 Q", cm-1)
 GN    0.    (nuclear g factor)
 FR    0.3   (microwave frequency, cm-1)
 TS    90.   (theta step, deg)
 PS    180.  (phi step, deg)
 SF    2500. (starting field, G)
 EF    3500. (ending field, G)
 WI    5.    (isotropic line width, G)
 WX    5.    (anisotropic line width-x, G)
 WY    5.    (anisotropic line width-y, G)
 WZ    5.    (anisotropic line width-z, G)
 AF    0.    (g-strain parameter)
 GM    0.    (A-strain parameter, G)
 SL    0.    (ligand Nuclear Spin)
 LP    -     blank followed by 5 lines:
             lx, ly, lz, A and B for the ligand, in this order (F12.6)
             One LP instruction followed by 5 data lines required for 
		 each ligand (max.10). (The h.f.s constants are to
             be input as 10^4 A(cm-1) and 10^4 B(cm-1).
		 lx, ly, lz are the direction cosines of the principal
             axis of the ligand tensor, assumed to be axial.
 TE    90.   (end value for theta, for part calculation only)
 PE    180.  (end value of phi, for part calculation only)
 PZ    1000. Write data in the plot file after INT(PZ) points and
             resume. This is a safety measure against loss of result 
		 due to power failure etc. in long runs. 
 LS    1.    Choose Lorentzian (1.) or Gaussian (2.) shape
 **          ignore and go to next line.
 GO          Do a full calculation.
 CO          Continue a previous calculation.
   
       The instructions can be in any order. The calculations will
	 start at the first GO or CO instruction and the subsequent 
	 instructions will be ignored.
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 Example 1: axial spectrum including metal (I=1/2) and ligand 
 (I=1) hyperfine with isotropic line width (Lorentzian).
 This example input is on the floppy(File name: EG1)
 
  TESTRUN-axial
PLOTAX
SC 0.5
GX 2.030
GY 2.030
GZ 2.165
AX 30.
AY 30.
AZ 45.
GN -0.2423
FR 0.3076
SF 2900.
EF 3400.
TS 3.0
WI 6.0
SL 1.0
LP
-0.7071
0.7071
0.0
16.04
14.64
LP
0.7071
0.7071
0.0
16.04
14.64
GO

 Example 2: rhombic spectrum with small x,y anisotropy
 metal hyperfine for I=3/2, no ligand splittings,
 anisotropic line width (Gaussian).
 
  TESTRUN-rhombic
PLOTRH
SC 1.5
GX 2.064
GY 2.103
GZ 2.520
AX 20.
AY 15.
AZ 116.5
GN 1.55
FR 0.3142
SF 2000.
EF 4000.
TS 1.0
PS 6.0
WX 10.0
WY 8.0
WZ 14.0
LS 2.
GO
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References: M. V. Rajasekharan and P. T. Manoharan, Mol. Phys.,
            44, 1145 (1981). 
            G. Swarnabala and M. V. Rajasekharan, Inorg. Chem.,
	    28, 662 (1989).
		
NOTE: THE PROGRAM IS TESTED IN LIMITED ENVIRONMENT ONLY.
      KINDLY REPORT ANY PROBLEMS, OR ERRORS DETECTED TO

      M. V. Rajasekharan 
      School of Chemistry, University of Hyderabad,
      HYDERABAD - 500 134.          
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